data_A1AQ2
# 
_chem_comp.id                                    A1AQ2 
_chem_comp.name                                  "N-{[3-(hydroxymethyl)phenyl]methyl}-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H32 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-10 
_chem_comp.pdbx_modified_date                    2024-09-06 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        380.523 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AQ2 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9BQJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1AQ2 C01 C1  C 0 1 N N N N N N 127.853 170.760 147.994 -3.118 4.082  -0.847 C01 A1AQ2 1  
A1AQ2 C02 C2  C 0 1 N N N N N N 127.848 169.472 148.822 -3.239 2.840  0.039  C02 A1AQ2 2  
A1AQ2 C03 C3  C 0 1 N N N N N N 127.374 169.584 150.263 -1.951 2.059  -0.014 C03 A1AQ2 3  
A1AQ2 C05 C4  C 0 1 N N N N N N 127.526 167.096 150.808 -2.895 0.499  1.603  C05 A1AQ2 4  
A1AQ2 C06 C5  C 0 1 Y N N N N N 126.397 166.228 150.216 -3.621 -0.604 0.877  C06 A1AQ2 5  
A1AQ2 C07 C6  C 0 1 Y N N N N N 125.255 166.825 149.701 -3.159 -1.904 0.955  C07 A1AQ2 6  
A1AQ2 C08 C7  C 0 1 Y N N N N N 124.225 166.070 149.164 -3.825 -2.916 0.289  C08 A1AQ2 7  
A1AQ2 C09 C8  C 0 1 Y N N N N N 124.303 164.687 149.124 -4.953 -2.628 -0.456 C09 A1AQ2 8  
A1AQ2 C10 C9  C 0 1 Y N N N N N 125.416 164.018 149.622 -5.416 -1.327 -0.533 C10 A1AQ2 9  
A1AQ2 C11 C10 C 0 1 N N N N N N 125.483 162.484 149.567 -6.646 -1.013 -1.345 C11 A1AQ2 10 
A1AQ2 C13 C11 C 0 1 Y N N N N N 126.446 164.818 150.161 -4.754 -0.317 0.137  C13 A1AQ2 11 
A1AQ2 C14 C12 C 0 1 N N N N N N 126.750 168.682 152.592 -0.495 0.287  0.808  C14 A1AQ2 12 
A1AQ2 C15 C13 C 0 1 N N N N N N 125.194 168.727 152.708 -0.172 -0.260 -0.585 C15 A1AQ2 13 
A1AQ2 C16 C14 C 0 1 N N N N N N 124.704 168.800 154.118 1.204  -0.929 -0.560 C16 A1AQ2 14 
A1AQ2 C17 C15 C 0 1 N N N N N N 127.253 167.587 153.563 0.602  1.268  1.230  C17 A1AQ2 15 
A1AQ2 C18 C16 C 0 1 N N N N N N 126.709 167.696 154.939 1.956  0.555  1.202  C18 A1AQ2 16 
A1AQ2 C20 C17 C 0 1 N N N N N N 124.748 167.731 156.306 3.569  -0.518 -0.249 C20 A1AQ2 17 
A1AQ2 C21 C18 C 0 1 N N N N N N 125.169 166.474 157.041 4.605  0.592  -0.061 C21 A1AQ2 18 
A1AQ2 C22 C19 C 0 1 Y N N N N N 124.881 166.529 158.521 5.991  0.008  -0.161 C22 A1AQ2 19 
A1AQ2 C23 C20 C 0 1 Y N N N N N 123.694 167.068 159.016 6.626  -0.058 -1.387 C23 A1AQ2 20 
A1AQ2 C24 C21 C 0 1 Y N N N N N 123.442 167.109 160.383 7.897  -0.594 -1.478 C24 A1AQ2 21 
A1AQ2 C25 C22 C 0 1 Y N N N N N 124.365 166.613 161.287 8.533  -1.062 -0.344 C25 A1AQ2 22 
A1AQ2 C26 C23 C 0 1 Y N N N N N 125.542 166.075 160.813 7.898  -0.995 0.882  C26 A1AQ2 23 
A1AQ2 C27 C24 C 0 1 Y N N N N N 125.798 166.031 159.454 6.629  -0.455 0.975  C27 A1AQ2 24 
A1AQ2 N04 N1  N 0 1 N N N N N N 127.227 168.536 151.151 -1.785 0.979  0.776  N04 A1AQ2 25 
A1AQ2 N19 N2  N 0 1 N N N N N N 125.228 167.648 154.891 2.218  0.051  -0.152 N19 A1AQ2 26 
A1AQ2 O12 O1  O 0 1 N N N N N N 125.073 162.012 148.342 -7.805 -1.123 -0.516 O12 A1AQ2 27 
A1AQ2 O28 O2  O 0 1 N N N N N N 127.109 170.755 150.613 -1.065 2.401  -0.768 O28 A1AQ2 28 
A1AQ2 H1  H1  H 0 1 N N N N N N 128.215 170.542 146.978 -4.049 4.648  -0.809 H1  A1AQ2 29 
A1AQ2 H2  H2  H 0 1 N N N N N N 126.832 171.165 147.940 -2.299 4.706  -0.488 H2  A1AQ2 30 
A1AQ2 H3  H3  H 0 1 N N N N N N 128.516 171.498 148.469 -2.920 3.778  -1.875 H3  A1AQ2 31 
A1AQ2 H4  H4  H 0 1 N N N N N N 127.193 168.751 148.311 -3.437 3.145  1.066  H4  A1AQ2 32 
A1AQ2 H5  H5  H 0 1 N N N N N N 128.877 169.084 148.840 -4.057 2.217  -0.320 H5  A1AQ2 33 
A1AQ2 H6  H6  H 0 1 N N N N N N 127.861 166.605 151.734 -3.585 1.321  1.798  H6  A1AQ2 34 
A1AQ2 H7  H7  H 0 1 N N N N N N 128.348 167.101 150.077 -2.507 0.118  2.547  H7  A1AQ2 35 
A1AQ2 H8  H8  H 0 1 N N N N N N 125.167 167.901 149.719 -2.277 -2.129 1.536  H8  A1AQ2 36 
A1AQ2 H9  H9  H 0 1 N N N N N N 123.350 166.566 148.771 -3.463 -3.932 0.349  H9  A1AQ2 37 
A1AQ2 H10 H10 H 0 1 N N N N N N 123.487 164.120 148.700 -5.473 -3.418 -0.977 H10 A1AQ2 38 
A1AQ2 H11 H11 H 0 1 N N N N N N 124.830 162.068 150.349 -6.574 0.002  -1.736 H11 A1AQ2 39 
A1AQ2 H12 H12 H 0 1 N N N N N N 126.520 162.163 149.746 -6.725 -1.717 -2.174 H12 A1AQ2 40 
A1AQ2 H13 H13 H 0 1 N N N N N N 127.322 164.323 150.554 -5.116 0.699  0.077  H13 A1AQ2 41 
A1AQ2 H14 H14 H 0 1 N N N N N N 127.127 169.645 152.967 -0.540 -0.537 1.521  H14 A1AQ2 42 
A1AQ2 H15 H15 H 0 1 N N N N N N 124.830 169.612 152.166 -0.927 -0.991 -0.873 H15 A1AQ2 43 
A1AQ2 H16 H16 H 0 1 N N N N N N 124.784 167.818 152.243 -0.166 0.559  -1.305 H16 A1AQ2 44 
A1AQ2 H17 H17 H 0 1 N N N N N N 125.052 169.737 154.578 1.192  -1.756 0.150  H17 A1AQ2 45 
A1AQ2 H18 H18 H 0 1 N N N N N N 123.604 168.774 154.124 1.443  -1.306 -1.554 H18 A1AQ2 46 
A1AQ2 H19 H19 H 0 1 N N N N N N 126.966 166.606 153.155 0.622  2.111  0.539  H19 A1AQ2 47 
A1AQ2 H20 H20 H 0 1 N N N N N N 128.350 167.654 153.620 0.401  1.628  2.238  H20 A1AQ2 48 
A1AQ2 H21 H21 H 0 1 N N N N N N 127.083 166.860 155.548 2.741  1.255  1.488  H21 A1AQ2 49 
A1AQ2 H22 H22 H 0 1 N N N N N N 127.031 168.648 155.386 1.941  -0.280 1.903  H22 A1AQ2 50 
A1AQ2 H23 H23 H 0 1 N N N N N N 125.191 168.611 156.795 3.701  -0.975 -1.230 H23 A1AQ2 51 
A1AQ2 H24 H24 H 0 1 N N N N N N 123.651 167.817 156.320 3.702  -1.274 0.525  H24 A1AQ2 52 
A1AQ2 H25 H25 H 0 1 N N N N N N 124.627 165.619 156.611 4.473  1.348  -0.835 H25 A1AQ2 53 
A1AQ2 H26 H26 H 0 1 N N N N N N 126.251 166.332 156.900 4.473  1.049  0.920  H26 A1AQ2 54 
A1AQ2 H27 H27 H 0 1 N N N N N N 122.960 167.459 158.328 6.129  0.308  -2.273 H27 A1AQ2 55 
A1AQ2 H28 H28 H 0 1 N N N N N N 122.516 167.532 160.743 8.393  -0.647 -2.436 H28 A1AQ2 56 
A1AQ2 H29 H29 H 0 1 N N N N N N 124.166 166.647 162.348 9.526  -1.481 -0.416 H29 A1AQ2 57 
A1AQ2 H30 H30 H 0 1 N N N N N N 126.271 165.685 161.508 8.395  -1.361 1.768  H30 A1AQ2 58 
A1AQ2 H31 H31 H 0 1 N N N N N N 126.726 165.603 159.105 6.135  -0.399 1.933  H31 A1AQ2 59 
A1AQ2 H33 H33 H 0 1 N N N N N N 125.124 161.063 148.334 -8.636 -0.933 -0.974 H33 A1AQ2 60 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1AQ2 C01 C02 SING N N 1  
A1AQ2 O12 C11 SING N N 2  
A1AQ2 C02 C03 SING N N 3  
A1AQ2 C09 C08 DOUB Y N 4  
A1AQ2 C09 C10 SING Y N 5  
A1AQ2 C08 C07 SING Y N 6  
A1AQ2 C11 C10 SING N N 7  
A1AQ2 C10 C13 DOUB Y N 8  
A1AQ2 C07 C06 DOUB Y N 9  
A1AQ2 C13 C06 SING Y N 10 
A1AQ2 C06 C05 SING N N 11 
A1AQ2 C03 O28 DOUB N N 12 
A1AQ2 C03 N04 SING N N 13 
A1AQ2 C05 N04 SING N N 14 
A1AQ2 N04 C14 SING N N 15 
A1AQ2 C14 C15 SING N N 16 
A1AQ2 C14 C17 SING N N 17 
A1AQ2 C15 C16 SING N N 18 
A1AQ2 C17 C18 SING N N 19 
A1AQ2 C16 N19 SING N N 20 
A1AQ2 N19 C18 SING N N 21 
A1AQ2 N19 C20 SING N N 22 
A1AQ2 C20 C21 SING N N 23 
A1AQ2 C21 C22 SING N N 24 
A1AQ2 C22 C23 DOUB Y N 25 
A1AQ2 C22 C27 SING Y N 26 
A1AQ2 C23 C24 SING Y N 27 
A1AQ2 C27 C26 DOUB Y N 28 
A1AQ2 C24 C25 DOUB Y N 29 
A1AQ2 C26 C25 SING Y N 30 
A1AQ2 C01 H1  SING N N 31 
A1AQ2 C01 H2  SING N N 32 
A1AQ2 C01 H3  SING N N 33 
A1AQ2 C02 H4  SING N N 34 
A1AQ2 C02 H5  SING N N 35 
A1AQ2 C05 H6  SING N N 36 
A1AQ2 C05 H7  SING N N 37 
A1AQ2 C07 H8  SING N N 38 
A1AQ2 C08 H9  SING N N 39 
A1AQ2 C09 H10 SING N N 40 
A1AQ2 C11 H11 SING N N 41 
A1AQ2 C11 H12 SING N N 42 
A1AQ2 C13 H13 SING N N 43 
A1AQ2 C14 H14 SING N N 44 
A1AQ2 C15 H15 SING N N 45 
A1AQ2 C15 H16 SING N N 46 
A1AQ2 C16 H17 SING N N 47 
A1AQ2 C16 H18 SING N N 48 
A1AQ2 C17 H19 SING N N 49 
A1AQ2 C17 H20 SING N N 50 
A1AQ2 C18 H21 SING N N 51 
A1AQ2 C18 H22 SING N N 52 
A1AQ2 C20 H23 SING N N 53 
A1AQ2 C20 H24 SING N N 54 
A1AQ2 C21 H25 SING N N 55 
A1AQ2 C21 H26 SING N N 56 
A1AQ2 C23 H27 SING N N 57 
A1AQ2 C24 H28 SING N N 58 
A1AQ2 C25 H29 SING N N 59 
A1AQ2 C26 H30 SING N N 60 
A1AQ2 C27 H31 SING N N 61 
A1AQ2 O12 H33 SING N N 62 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1AQ2 SMILES           ACDLabs              12.01 "CCC(=O)N(Cc1cccc(CO)c1)C1CCN(CCc2ccccc2)CC1"                                                                                                  
A1AQ2 InChI            InChI                1.06  "InChI=1S/C24H32N2O2/c1-2-24(28)26(18-21-9-6-10-22(17-21)19-27)23-12-15-25(16-13-23)14-11-20-7-4-3-5-8-20/h3-10,17,23,27H,2,11-16,18-19H2,1H3" 
A1AQ2 InChIKey         InChI                1.06  BOKVRDQXYXXJGL-UHFFFAOYSA-N                                                                                                                    
A1AQ2 SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N(Cc1cccc(CO)c1)C2CCN(CC2)CCc3ccccc3"                                                                                                  
A1AQ2 SMILES           CACTVS               3.385 "CCC(=O)N(Cc1cccc(CO)c1)C2CCN(CC2)CCc3ccccc3"                                                                                                  
A1AQ2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N(Cc1cccc(c1)CO)C2CCN(CC2)CCc3ccccc3"                                                                                                  
A1AQ2 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)N(Cc1cccc(c1)CO)C2CCN(CC2)CCc3ccccc3"                                                                                                  
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1AQ2 "SYSTEMATIC NAME" ACDLabs              12.01 "N-{[3-(hydroxymethyl)phenyl]methyl}-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide"       
A1AQ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[[3-(hydroxymethyl)phenyl]methyl]-~{N}-[1-(2-phenylethyl)piperidin-4-yl]propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AQ2 "Create component" 2024-05-10 RCSB 
A1AQ2 "Initial release"  2024-09-11 RCSB 
# 
